4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine

• ChemBase编号: 618290
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: CCCc1cc(N2CCC(CC2)Cn2ccnc2C)n2c(n1)ccn2
• InChI: InChI=1S/C19H26N6/c1-3-4-17-13-19(25-18(22-17)5-8-21-25)23-10-6-16(7-11-23)14-24-12-9-20-15(24)2/h5,8-9,12-13,16H,3-4,6-7,10-11,14H2,1-2H3
• InChIKey: UKAMCGMQLBKRDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• IUPAC传统名: 4-[(2-methylimidazol-1-yl)methyl]-1-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperidine
• 别名: 7-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1-piperidinyl}-5-propylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6128303
• LogD (pH = 7.4): 2.381241
• Log P: 2.6255362
• 摩尔折射率: 109.9061 cm^3
• 极化性: 37.379364 Å^3
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -3.71
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5